N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

• ChemBase编号: 398406
• 分子式: C16H20N6OS
• 平均质量: 344.4346
• 单一同位素质量: 344.14193029
• SMILES: c12n(nc(s1)C)cc(n2)CNC(=O)CCc1c2c(n[nH]1)CCCC2
• Canonical SMILES: O=C(CCc1[nH]nc2c1CCCC2)NCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C16H20N6OS/c1-10-21-22-9-11(18-16(22)24-10)8-17-15(23)7-6-14-12-4-2-3-5-13(12)19-20-14/h9H,2-8H2,1H3,(H,17,23)(H,19,20)
• InChIKey: GTRHJKVYOVPCLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• IUPAC传统名: N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• 别名: N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.746425
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6026105
• LogD (pH = 7.4): 1.6051724
• Log P: 1.6052052
• 摩尔折射率: 113.545 cm^3
• 极化性: 34.37672 Å^3
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.25
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 5